CID 6482605

Chembl349909

Structural Information

Molecular Formula

C₂₂H₃₃ClN₂O₂

SMILES

CCCCN1C(=C(C(=N1)C)CCCCCCOC2=C(C=C(C=C2)OC)Cl)C

InChI

InChI=1S/C22H33ClN2O2/c1-5-6-14-25-18(3)20(17(2)24-25)11-9-7-8-10-15-27-22-13-12-19(26-4)16-21(22)23/h12-13,16H,5-11,14-15H2,1-4H3

InChIKey

WLBYVCFCYZUILJ-UHFFFAOYSA-N

Compound name

1-butyl-4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 392.22305 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	393.23033	199.0
[M+Na]+	415.21227	207.1
[M-H]-	391.21577	202.5
[M+NH4]+	410.25687	211.3
[M+K]+	431.18621	200.5
[M+H-H2O]+	375.22031	189.7
[M+HCOO]-	437.22125	214.4
[M+CH3COO]-	451.23690	224.2
[M+Na-2H]-	413.19772	196.0
[M]+	392.22250	209.3
[M]-	392.22360	209.3

Literature stripe

literature stripe

Patent stripe

patents stripe